Published April 29, 2026
| Version v1.0
Dataset
Open
REMDAQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of REMDAQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(27.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo2024703 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.671 |
| E(S2) SA-CASSCF / eV | 4.909 |
| E(T1) SA-CASSCF / eV | 2.526 |
| E(T2) SA-CASSCF / eV | 2.717 |
| f(S1) SA-CASSCF | 0.001480569 |
| f(S2) SA-CASSCF | 0.408531858 |
| E(S1) SC-NEVPT2 / eV | 2.68 |
| E(S2) SC-NEVPT2 / eV | 3.935 |
| E(T1) SC-NEVPT2 / eV | 2.557 |
| E(T2) SC-NEVPT2 / eV | 2.87 |
| f(S1) SC-NEVPT2 | 0.001485714 |
| f(S2) SC-NEVPT2 | 0.327447979 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | REMDAQ |
| SMILES | COC(=O)C(NC(=Se )c1ccccc1)C(C)C |
| InChI | InChI=1S/C13H17NO2Se/c1-9(2)11(13(15)16-3)14-12(17)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,17) |
| Molecular Formula | C13 H17 N1 O2 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=REMDAQ&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |